LAMMPS (13 Apr 2017)
  using 1 OpenMP thread(s) per MPI task
#

variable T_depart equal 300

variable dt equal 0.0002

variable a equal 4.5937
variable c equal 2.9587
variable ca equal ${c}/${a}
variable ca equal 2.9587/${a}
variable ca equal 2.9587/4.5937

variable nx equal 6
variable ny equal 6
variable nz equal 11

variable bx equal ${a}*${nx}
variable bx equal 4.5937*${nx}
variable bx equal 4.5937*6
variable by equal ${a}*${ny}
variable by equal 4.5937*${ny}
variable by equal 4.5937*6
variable bz equal ${c}*${nz}
variable bz equal 2.9587*${nz}
variable bz equal 2.9587*11
# =======================================================================

units		metal
atom_style	atomic
dimension       3
boundary        p p p


lattice		sc 1.0
Lattice spacing in x,y,z = 1 1 1
region          box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0
create_box      2 box_vide
Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
  1 by 1 by 1 MPI processor grid

#lattice         sc 1.0
#region          box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}

# titanium atoms
lattice 	custom ${a} origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
lattice 	custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
lattice 	custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 0.644077758669482                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587

create_atoms 	2 region box_vide
Created 792 atoms

# Oxygen atoms
lattice         custom ${a} origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
lattice         custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
lattice         custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 0.644077758669482                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587

create_atoms	1 region box_vide
Created 1584 atoms


mass            1 16.00
group           Oxy type 1
1584 atoms in group Oxy

mass		2 47.867
group    	Ti type 2
792 atoms in group Ti

velocity	all create ${T_depart} 277387
velocity	all create 300 277387

pair_style	meam/spline
pair_coeff	* * TiO.meam.spline O Ti
Reading potential file TiO.meam.spline with DATE: 2016-06-05

neighbor	0.5 bin
neigh_modify	every 2 delay 0 check yes

timestep        ${dt}
timestep        0.0002

thermo_style    custom step temp press pe ke etotal lx ly lz vol
thermo		10


#dump            5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z

fix		3 all nve
run		100
Neighbor list info ...
  update every 2 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 
       0          300    22403.656   -14374.073    92.097853   -14281.975      27.5622      27.5622      32.5457     24724.15 
      10    301.41345    23612.297   -14374.507    92.531772   -14281.975      27.5622      27.5622      32.5457     24724.15 
      20    305.11674    25127.832   -14375.643    93.668657   -14281.974      27.5622      27.5622      32.5457     24724.15 
      30    313.28903     26655.89   -14378.151     96.17749   -14281.974      27.5622      27.5622      32.5457     24724.15 
      40    328.94567    26999.049   -14382.957    100.98397   -14281.974      27.5622      27.5622      32.5457     24724.15 
      50    354.05827    23023.294   -14390.667    108.69336   -14281.974      27.5622      27.5622      32.5457     24724.15 
      60    390.48404    13594.655   -14401.849    119.87581   -14281.973      27.5622      27.5622      32.5457     24724.15 
      70    442.69928    151.15709   -14417.877    135.90551   -14281.972      27.5622      27.5622      32.5457     24724.15 
      80    516.89551   -14984.124   -14440.654    158.68322   -14281.971      27.5622      27.5622      32.5457     24724.15 
      90    618.22135   -29948.066    -14471.76    189.78953   -14281.971      27.5622      27.5622      32.5457     24724.15 
     100     747.6193   -41964.291   -14511.487    229.51378   -14281.973      27.5622      27.5622      32.5457     24724.15 
Loop time of 38.7948 on 1 procs for 100 steps with 2376 atoms

Performance: 0.045 ns/day, 538.817 hours/ns, 2.578 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.774     | 38.774     | 38.774     |   0.0 | 99.95
Neigh   | 0.010751   | 0.010751   | 0.010751   |   0.0 |  0.03
Comm    | 0.0039313  | 0.0039313  | 0.0039313  |   0.0 |  0.01
Output  | 0.00048804 | 0.00048804 | 0.00048804 |   0.0 |  0.00
Modify  | 0.0039241  | 0.0039241  | 0.0039241  |   0.0 |  0.01
Other   |            | 0.001809   |            |       |  0.00

Nlocal:    2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4479 ave 4479 max 4479 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106396 ave 106396 max 106396 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212792 ave 212792 max 212792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212792
Ave neighs/atom = 89.5589
Neighbor list builds = 1
Dangerous builds = 0

unfix		3
fix             1 all box/relax tri 0.0 vmax 0.001
minimize        1.0e-3 1.0e-5 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 
     100     747.6193   -41964.291   -14511.487    229.51378   -14281.973      27.5622      27.5622      32.5457     24724.15 
     101     747.6193    -39284.65   -14517.424    229.51378    -14287.91    27.569615    27.569695    32.513154    24712.789 
Loop time of 0.814693 on 1 procs for 1 steps with 2376 atoms

99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -14511.4866189     -14511.4866189     -14517.4235162
  Force two-norm initial, final = 5602.25 5486.97
  Force max component initial, final = 5232.05 5109.43
  Final line search alpha, max atom move = 1.9113e-07 0.000976563
  Iterations, force evaluations = 1 1

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.81429    | 0.81429    | 0.81429    |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.01
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0003347  |            |       |  0.04

Nlocal:    2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4449 ave 4449 max 4449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105639 ave 105639 max 105639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211278 ave 211278 max 211278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211278
Ave neighs/atom = 88.9217
Neighbor list builds = 0
Dangerous builds = 0

unfix		1
reset_timestep  0
thermo          50
fix             3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0
run             500
Per MPI rank memory allocation (min/avg/max) = 5.162 | 5.162 | 5.162 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 
       0     747.6193    -39284.65   -14517.424    229.51378    -14287.91    27.569615    27.569695    32.513154    24712.789 
      50    1155.2849    30650.319   -14678.807     354.6642   -14324.143    27.608688     27.60914    32.375311     24678.15 
     100    790.03926    99869.991   -14678.858     242.5364   -14436.322    27.777994     27.77799    32.017001    24704.857 
     150    938.86463   -21488.442   -14803.782    288.22472   -14515.557    27.996584    27.995139     31.67008    24822.003 
     200    420.11331   -790.80799   -14671.687    128.97178   -14542.715    28.126911    28.125909    31.431033     24864.93 
     250    352.18149   -3244.2491   -14665.007     108.1172   -14556.889    28.222686    28.223673    31.238649    24883.078 
     300    622.91245    3657.7097   -14758.201    191.22967   -14566.972    28.301771     28.30503     31.07216    24891.363 
     350    888.25374    26274.358   -14852.568    272.68754   -14579.881    28.370312    28.375107    30.937051    24904.656 
     400    735.44163    63109.066   -14823.872    225.77532   -14598.097    28.446905     28.45227    30.838015    24959.642 
     450    804.81905    6221.0364   -14861.113    247.07369   -14614.039    28.543942    28.548719    30.775793    25078.977 
     500    628.19106   -33912.026   -14814.726    192.85016   -14621.876    28.611997    28.615169     30.74081    25168.642 
Loop time of 176.167 on 1 procs for 500 steps with 2376 atoms

Performance: 0.049 ns/day, 489.353 hours/ns, 2.838 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.9      | 175.9      | 175.9      |   0.0 | 99.85
Neigh   | 0.17043    | 0.17043    | 0.17043    |   0.0 |  0.10
Comm    | 0.018243   | 0.018243   | 0.018243   |   0.0 |  0.01
Output  | 0.00040984 | 0.00040984 | 0.00040984 |   0.0 |  0.00
Modify  | 0.067142   | 0.067142   | 0.067142   |   0.0 |  0.04
Other   |            | 0.00828    |            |       |  0.00

Nlocal:    2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4358 ave 4358 max 4358 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    102634 ave 102634 max 102634 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  205268 ave 205268 max 205268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 205268
Ave neighs/atom = 86.3923
Neighbor list builds = 16
Dangerous builds = 0

Total wall time: 0:03:37
